data_5SB # _chem_comp.id 5SB _chem_comp.name "~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-20 _chem_comp.pdbx_modified_date 2016-06-03 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 252.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5SB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5EV9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 5SB CAA C1 C 0 1 N N N -9.287 13.852 66.393 5.385 0.761 0.088 CAA 5SB 1 5SB CAN C2 C 0 1 N N N -8.130 12.847 66.316 3.893 0.970 0.089 CAN 5SB 2 5SB OAB O1 O 0 1 N N N -7.330 12.916 65.383 3.425 2.003 0.520 OAB 5SB 3 5SB NAL N1 N 0 1 N N N -8.090 11.989 67.359 3.077 0.009 -0.390 NAL 5SB 4 5SB CAP C3 C 0 1 Y N N -7.214 10.979 67.482 1.691 0.162 -0.303 CAP 5SB 5 5SB CAE C4 C 0 1 Y N N -6.422 10.448 66.468 1.125 1.413 -0.431 CAE 5SB 6 5SB CAF C5 C 0 1 Y N N -5.596 9.358 66.743 -0.250 1.587 -0.348 CAF 5SB 7 5SB CAS C6 C 0 1 Y N N -7.193 10.393 68.743 0.868 -0.964 -0.089 CAS 5SB 8 5SB NAK N2 N 0 1 Y N N -7.979 10.917 69.698 1.394 -2.187 0.033 NAK 5SB 9 5SB CAD C7 C 0 1 Y N N -7.998 10.385 70.994 0.636 -3.238 0.232 CAD 5SB 10 5SB CAC C8 C 0 1 Y N N -7.186 9.301 71.296 -0.749 -3.135 0.325 CAC 5SB 11 5SB CAG C9 C 0 1 Y N N -6.375 8.766 70.304 -1.351 -1.913 0.208 CAG 5SB 12 5SB CAR C10 C 0 1 Y N N -6.362 9.305 69.020 -0.534 -0.789 -0.005 CAR 5SB 13 5SB CAQ C11 C 0 1 Y N N -5.543 8.778 68.009 -1.087 0.506 -0.134 CAQ 5SB 14 5SB CAO C12 C 0 1 Y N N -4.727 7.718 68.184 -2.554 0.703 -0.046 CAO 5SB 15 5SB CAH C13 C 0 1 Y N N -4.648 6.702 67.335 -3.200 1.624 0.728 CAH 5SB 16 5SB NAJ N3 N 0 1 Y N N -3.746 5.854 67.833 -4.523 1.476 0.518 NAJ 5SB 17 5SB NAM N4 N 0 1 Y N N -3.299 6.297 68.892 -4.708 0.441 -0.406 NAM 5SB 18 5SB CAI C14 C 0 1 Y N N -3.870 7.473 69.170 -3.536 -0.021 -0.752 CAI 5SB 19 5SB H1 H1 H 0 1 N N N -9.231 14.542 65.538 5.615 -0.218 -0.334 H1 5SB 20 5SB H2 H2 H 0 1 N N N -10.245 13.311 66.366 5.860 1.536 -0.513 H2 5SB 21 5SB H3 H3 H 0 1 N N N -9.215 14.423 67.331 5.760 0.813 1.110 H3 5SB 22 5SB H4 H4 H 0 1 N N N -8.760 12.115 68.091 3.453 -0.788 -0.795 H4 5SB 23 5SB H5 H5 H 0 1 N N N -6.447 10.876 65.477 1.760 2.270 -0.598 H5 5SB 24 5SB H6 H6 H 0 1 N N N -4.981 8.953 65.953 -0.671 2.576 -0.452 H6 5SB 25 5SB H7 H7 H 0 1 N N N -8.638 10.814 71.750 1.099 -4.209 0.326 H7 5SB 26 5SB H8 H8 H 0 1 N N N -7.185 8.879 72.290 -1.348 -4.019 0.488 H8 5SB 27 5SB H9 H9 H 0 1 N N N -5.745 7.919 70.532 -2.424 -1.814 0.277 H9 5SB 28 5SB H10 H10 H 0 1 N N N -5.206 6.584 66.418 -2.734 2.341 1.389 H10 5SB 29 5SB H11 H11 H 0 1 N N N -3.474 4.989 67.410 -5.227 1.997 0.936 H11 5SB 30 5SB H12 H12 H 0 1 N N N -3.674 8.100 70.027 -3.352 -0.821 -1.454 H12 5SB 31 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 5SB OAB CAN DOUB N N 1 5SB CAN CAA SING N N 2 5SB CAN NAL SING N N 3 5SB CAE CAF DOUB Y N 4 5SB CAE CAP SING Y N 5 5SB CAF CAQ SING Y N 6 5SB CAH NAJ SING Y N 7 5SB CAH CAO DOUB Y N 8 5SB NAL CAP SING N N 9 5SB CAP CAS DOUB Y N 10 5SB NAJ NAM SING Y N 11 5SB CAQ CAO SING N N 12 5SB CAQ CAR DOUB Y N 13 5SB CAO CAI SING Y N 14 5SB CAS CAR SING Y N 15 5SB CAS NAK SING Y N 16 5SB NAM CAI DOUB Y N 17 5SB CAR CAG SING Y N 18 5SB NAK CAD DOUB Y N 19 5SB CAG CAC DOUB Y N 20 5SB CAD CAC SING Y N 21 5SB CAA H1 SING N N 22 5SB CAA H2 SING N N 23 5SB CAA H3 SING N N 24 5SB NAL H4 SING N N 25 5SB CAE H5 SING N N 26 5SB CAF H6 SING N N 27 5SB CAD H7 SING N N 28 5SB CAC H8 SING N N 29 5SB CAG H9 SING N N 30 5SB CAH H10 SING N N 31 5SB NAJ H11 SING N N 32 5SB CAI H12 SING N N 33 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 5SB InChI InChI 1.03 "InChI=1S/C14H12N4O/c1-9(19)18-13-5-4-11(10-7-16-17-8-10)12-3-2-6-15-14(12)13/h2-8H,1H3,(H,16,17)(H,18,19)" 5SB InChIKey InChI 1.03 QUBRUQFHLRIPBK-UHFFFAOYSA-N 5SB SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(c2c[nH]nc2)c3cccnc13" 5SB SMILES CACTVS 3.385 "CC(=O)Nc1ccc(c2c[nH]nc2)c3cccnc13" 5SB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)Nc1ccc(c2c1nccc2)c3c[nH]nc3" 5SB SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)Nc1ccc(c2c1nccc2)c3c[nH]nc3" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 5SB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5SB "Create component" 2015-11-20 EBI 5SB "Initial release" 2016-06-08 RCSB #